Molecule Type | heteromolecule |
Residue Name (RNME) | _J48 |
Formula | C26H42N |
IUPAC InChI Key | XSSMMQVHARDNCQ-YGHDKUAMSA-N |
IUPAC InChI | InChI=1S/C26H42N/c1-7-8-9-10-20-27-21-18-23(3)14-11-13-22(2)16-17-25-24(4)15-12-19-26(25,5)6/h11,13-14,16-18,21,27H,7-10,12,15,19-20H2,1-6H3/b14-11+,17-16+,22-13+,23-18+,27-21+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC/[NH]=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C |
Number of atoms | 69 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1448 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 10:12:14 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted